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Mar 8, 2024 - Materials Design
Srinivasan, Prashanth; Demuriya, David; Grabowski, Blazej; Shapeev, Alexander, 2024, "Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom", https://doi.org/10.18419/darus-3891, DaRUS, V1
Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9 The dataset contains three folders: Data for the four figure... |
May 26, 2023 - Materials Design
Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/darus-3516, DaRUS, V1
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script f... |